Thieno[3,2-b]thiophene-2-carboxylic acid

Introduction

CAS No. :	1723-27-9	MDL No. :	MFCD00115174
Formula :	C7H4O2S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GVZXSZWCZGKLRS-UHFFFAOYSA-N
M.W :	184.24	Pubchem ID :	660319
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	8
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.66
TPSA :	93.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	2.57
Log Po/w (WLOGP) :	2.66
Log Po/w (MLOGP) :	1.62
Log Po/w (SILICOS-IT) :	3.69
Consensus Log Po/w :	2.4

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.07
Solubility :	0.156 mg/ml ; 0.000844 mol/l
Class :	Soluble
Log S (Ali) :	-4.19
Solubility :	0.012 mg/ml ; 0.0000649 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.99
Solubility :	1.9 mg/ml ; 0.0103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine